N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide

C13H8BrF4NO2S — CID 3842346

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C13H8BrF4NO2S/c14-12-6-3-9(7-11(12)13(16,17)18)19-22(20,21)10-4-1-8(15)2-5-10/h1-7,19H
InChIKeyRKWCJUKLRPLVBR-UHFFFAOYSA-N
MW398.18 g/mol
LogP4.41
Rot. Bonds3

About N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide (PubChem CID 3842346) has the molecular formula C13H8BrF4NO2S and a molecular weight of 398.18 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
PubChem CID3842346
Molecular FormulaC13H8BrF4NO2S
Molecular Weight398.18 g/mol
Exact Mass396.94
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C13H8BrF4NO2S/c14-12-6-3-9(7-11(12)13(16,17)18)19-22(20,21)10-4-1-8(15)2-5-10/h1-7,19H
InChIKeyRKWCJUKLRPLVBR-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide (CID 3842346) is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is RKWCJUKLRPLVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4NO2S/c14-12-6-3-9(7-11(12)13(16,17)18)19-22(20,21)10-4-1-8(15)2-5-10/h1-7,19H.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 398.18 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3842346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).